2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

C17H23N3O3S — CID 18201846

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)NCCCOC(C)C)nc1C
InChIInChI=1S/C17H23N3O3S/c1-11(2)23-7-5-6-19-16(22)10-24-17-14(9-18)8-15(13(4)21)12(3)20-17/h8,11H,5-7,10H2,1-4H3,(H,19,22)
InChIKeyFMYBRXAAGJSFRF-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.49
Rot. Bonds9

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 18201846) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID18201846
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)NCCCOC(C)C)nc1C
InChIInChI=1S/C17H23N3O3S/c1-11(2)23-7-5-6-19-16(22)10-24-17-14(9-18)8-15(13(4)21)12(3)20-17/h8,11H,5-7,10H2,1-4H3,(H,19,22)
InChIKeyFMYBRXAAGJSFRF-UHFFFAOYSA-N
XLogP2.49
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 18201846) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is CC(=O)c1cc(C#N)c(SCC(=O)NCCCOC(C)C)nc1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is FMYBRXAAGJSFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11(2)23-7-5-6-19-16(22)10-24-17-14(9-18)8-15(13(4)21)12(3)20-17/h8,11H,5-7,10H2,1-4H3,(H,19,22).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 349.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 18201846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).